1
vote
1answer
26 views
What does the SMILES sp2 hybridization imply to electron contributions to pi systems?
SMILES and OpenSMILES have a sp2 concept related to the user of lower case element symbols for the organic subset; they are aimed at aromaticity annotation. Now, last week I had an …
2
votes
5answers
96 views
Best way to convert a muti-compound .smi file to a .mol (or .sdf) file?
What is th best way / program to convert a muti-compound .smi file to a .mol (or .sdf) file? Open babel fails on multiple compound smi to .mol conversion.
Is it best to just spli …
2
votes
4answers
305 views
Generate 2D sdf/mol files from SMILES (for 2D depiction of structures)
Hello, with the mol2ps/mol2png free software tool we can generate 2D depiction of molecular structures. I would like to know how to generate 2D sdf/mol structures to use the mol2ps …
1
vote
2answers
69 views
Which formats fall into “Open Data, Open Source, and Open Standards ”?
The Blue Obelisk page about "Open Standards" says that MDL and SMILES are "proprietary format[s]" and "not Open as there is no community process for its development; it can, in pri …
1
vote
2answers
79 views
What is the proper format of a SMILES (.smi) file?
Hello,
I've been trying to convert a list of SMILES strings into a 2d picture. In doing so I've tried running multiple opensource programs and even tried converting to other forma …
1
vote
3answers
56 views
Has anyone got Dingo to work?
I want to convert SMILES structures to .png and came across another post on this forum about dingo.
I'm unsure what to do with the C-library portion of the program, but I have do …
